2-chloro-5-fluoro-3-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]pyridine;4H-pyrimidine-3-carboxylic acid

C17H18ClFN6O2 — CID 130475824

IUPAC2-chloro-5-fluoro-3-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]pyridine;4H-pyrimidine-3-carboxylic acid
SMILESFc1cnc(Cl)c(C2CCCN2c2ccn[nH]2)c1.O=C(O)N1C=NC=CC1
InChIInChI=1S/C12H12ClFN4.C5H6N2O2/c13-12-9(6-8(14)7-15-12)10-2-1-5-18(10)11-3-4-16-17-11;8-5(9)7-3-1-2-6-4-7/h3-4,6-7,10H,1-2,5H2,(H,16,17);1-2,4H,3H2,(H,8,9)
InChIKeyHPJFAJGUSIVBAW-UHFFFAOYSA-N
MW392.82 g/mol
LogP3.46
Rot. Bonds2

About 2-chloro-5-fluoro-3-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]pyridine;4H-pyrimidine-3-carboxylic acid

2-chloro-5-fluoro-3-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]pyridine;4H-pyrimidine-3-carboxylic acid (PubChem CID 130475824) has the molecular formula C17H18ClFN6O2 and a molecular weight of 392.82 g/mol. Its IUPAC name is 2-chloro-5-fluoro-3-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]pyridine;4H-pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-fluoro-3-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]pyridine;4H-pyrimidine-3-carboxylic acid
PubChem CID130475824
Molecular FormulaC17H18ClFN6O2
Molecular Weight392.82 g/mol
Exact Mass392.12
IUPAC Name2-chloro-5-fluoro-3-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]pyridine;4H-pyrimidine-3-carboxylic acid
SMILESFc1cnc(Cl)c(C2CCCN2c2ccn[nH]2)c1.O=C(O)N1C=NC=CC1
InChIInChI=1S/C12H12ClFN4.C5H6N2O2/c13-12-9(6-8(14)7-15-12)10-2-1-5-18(10)11-3-4-16-17-11;8-5(9)7-3-1-2-6-4-7/h3-4,6-7,10H,1-2,5H2,(H,16,17);1-2,4H,3H2,(H,8,9)
InChIKeyHPJFAJGUSIVBAW-UHFFFAOYSA-N
XLogP3.46
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidine-1-carboxylic acid
CID 146196818
5-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxylic acid
CID 130475827
(2-chloro-5-fluoro-3-pyridinyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 103892263
tert-butyl (2R)-2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 86664582
2-chloro-5-fluoro-3-(1-propan-2-ylpyrrolidin-2-yl)pyridine
CID 129075345
ethyl 5-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 123667329
6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxamide
CID 144985682
2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-c]pyrimidine-3-carboxylic acid
CID 146257068
3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethyl-1H-pyrazolo[5,4-b]pyridine-5-carboxamide
CID 146612387
3-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]-1H-pyrazolo[5,4-b]pyridine-5-carboxamide
CID 146612383
3-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-pyridin-2-yl-1H-pyrazolo[5,4-b]pyridine-5-carboxamide
CID 166876606
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxamide
CID 45273880

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-3-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]pyridine;4H-pyrimidine-3-carboxylic acid?
The IUPAC name of 2-chloro-5-fluoro-3-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]pyridine;4H-pyrimidine-3-carboxylic acid (CID 130475824) is 2-chloro-5-fluoro-3-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]pyridine;4H-pyrimidine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-5-fluoro-3-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]pyridine;4H-pyrimidine-3-carboxylic acid?
The canonical SMILES for 2-chloro-5-fluoro-3-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]pyridine;4H-pyrimidine-3-carboxylic acid is Fc1cnc(Cl)c(C2CCCN2c2ccn[nH]2)c1.O=C(O)N1C=NC=CC1.
What is the InChIKey of 2-chloro-5-fluoro-3-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]pyridine;4H-pyrimidine-3-carboxylic acid?
The InChIKey is HPJFAJGUSIVBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4.C5H6N2O2/c13-12-9(6-8(14)7-15-12)10-2-1-5-18(10)11-3-4-16-17-11;8-5(9)7-3-1-2-6-4-7/h3-4,6-7,10H,1-2,5H2,(H,16,17);1-2,4H,3H2,(H,8,9).
What are the key properties of 2-chloro-5-fluoro-3-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]pyridine;4H-pyrimidine-3-carboxylic acid?
2-chloro-5-fluoro-3-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]pyridine;4H-pyrimidine-3-carboxylic acid has a molecular weight of 392.82 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-3-[1-(1H-pyrazol-5-yl)pyrrolidin-2-yl]pyridine;4H-pyrimidine-3-carboxylic acid is sourced from PubChem (CID 130475824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).